6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one

C8H6ClNO3 — CID 16772

IUPAC6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Cl)ccc2n1CO
InChIInChI=1S/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2
InChIKeyPYDBIEBVVJRJRV-UHFFFAOYSA-N
MW199.59 g/mol
LogP1.20
Rot. Bonds1

About 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one

6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one (PubChem CID 16772) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one
PubChem CID16772
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Cl)ccc2n1CO
InChIInChI=1S/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2
InChIKeyPYDBIEBVVJRJRV-UHFFFAOYSA-N
XLogP1.20
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Chlorzoxazone
CID 2733
Phosalone
CID 4793
6-Chloro-2,3-dihydrobenzoxazol-2-one
CID 29858
Gsk180
CID 105539874
2-Benzoxazolinone, 3-methyl-
CID 30846
Phenyl 5-Chloro-2-Oxobenzo(D)Oxazole-3(2H)-Carboxylate
CID 555874
N-(4-chlorophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 890994
2-Benzoxazolinone, 3-allyl-
CID 25999
3-Benzoxazolinecarboxylic acid, 5-chloro-2-oxo-, ethyl ester
CID 212810
2-Benzoxazolinone, 5-chloro-3-methyl-
CID 22033
2-Benzoxazolinone, 5-chloro-3-ethyl-
CID 22034
2(3H)-Benzoxazolone, 3-ethyl-
CID 35453

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one (CID 16772) is 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one is O=c1oc2cc(Cl)ccc2n1CO.
What is the InChIKey of 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one?
The InChIKey is PYDBIEBVVJRJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2.
What are the key properties of 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one?
6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one has a molecular weight of 199.59 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 16772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).